1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chloro-2-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea

C22H20ClN3O2S — CID 17369601

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chloro-2-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESCc1cc(Cl)ccc1NC(=S)N(Cc1cccnc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H20ClN3O2S/c1-15-9-18(23)5-6-19(15)25-22(29)26(13-17-3-2-8-24-11-17)12-16-4-7-20-21(10-16)28-14-27-20/h2-11H,12-14H2,1H3,(H,25,29)
InChIKeyFXHMRWVOERYMJO-UHFFFAOYSA-N
MW425.94 g/mol
LogP5.17
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chloro-2-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chloro-2-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 17369601) has the molecular formula C22H20ClN3O2S and a molecular weight of 425.94 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chloro-2-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chloro-2-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea
PubChem CID17369601
Molecular FormulaC22H20ClN3O2S
Molecular Weight425.94 g/mol
Exact Mass425.10
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chloro-2-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESCc1cc(Cl)ccc1NC(=S)N(Cc1cccnc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H20ClN3O2S/c1-15-9-18(23)5-6-19(15)25-22(29)26(13-17-3-2-8-24-11-17)12-16-4-7-20-21(10-16)28-14-27-20/h2-11H,12-14H2,1H3,(H,25,29)
InChIKeyFXHMRWVOERYMJO-UHFFFAOYSA-N
XLogP5.17
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.94
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(2,4-dimethylphenyl)thiourea
CID 19631339
1,3-benzodioxol-5-ylmethyl(pyridin-3-ylmethyl)carbamodithioic acid
CID 102336345
1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(2-chloro-5-methylphenyl)thiourea
CID 44665570
1-(1,3-benzodioxol-5-ylmethyl)-1-(furan-2-ylmethyl)-3-pyridin-3-ylthiourea
CID 17370494
3-(2-chlorophenyl)-1-[(3-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 17379399
1-[(2,4-dichlorophenyl)methyl]-3-(2,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4228715
1-[(4-chlorophenyl)methyl]-3-methyl-1-(pyridin-3-ylmethyl)thiourea
CID 2726728
1-amino-1-benzyl-3-(4-chloro-2-methylphenyl)thiourea
CID 134112958
3-(2,4-dimethylphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3174128
1-(1,3-benzodioxol-5-yl)-N-[(3,5-dichloro-4-pyridinyl)methyl]-N-(pyridin-3-ylmethyl)methanamine
CID 46985761
3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 4160320
1-benzyl-1-[(2,4-dichlorophenyl)methyl]-3-(2,4-dimethylphenyl)thiourea
CID 3320668

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chloro-2-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chloro-2-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea (CID 17369601) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chloro-2-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chloro-2-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chloro-2-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea is Cc1cc(Cl)ccc1NC(=S)N(Cc1cccnc1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chloro-2-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is FXHMRWVOERYMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2S/c1-15-9-18(23)5-6-19(15)25-22(29)26(13-17-3-2-8-24-11-17)12-16-4-7-20-21(10-16)28-14-27-20/h2-11H,12-14H2,1H3,(H,25,29).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chloro-2-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chloro-2-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 425.94 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chloro-2-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 17369601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).